BDBM50081937 CHEMBL3422355

SMILES: Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12

InChI Key: InChIKey=KXSRHQSMQOIIRG-UQKRIMTDSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50081937   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50081937 (CHEMBL3422355) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12 |r| Show InChI InChI=1S/C27H26FNO8.ClH/c1-14(29)27(31)36-11-10-35-26-23(30)17-13-20(34-4)21-18(32-2)8-9-19(33-3)22(21)25(17)37-24(26)15-6-5-7-16(28)12-15;/h5-9,12-14H,10-11,29H2,1-4H3;1H/t14-;/m0./s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50081937 (CHEMBL3422355) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12 |r| Show InChI InChI=1S/C27H26FNO8.ClH/c1-14(29)27(31)36-11-10-35-26-23(30)17-13-20(34-4)21-18(32-2)8-9-19(33-3)22(21)25(17)37-24(26)15-6-5-7-16(28)12-15;/h5-9,12-14H,10-11,29H2,1-4H3;1H/t14-;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50081937 (CHEMBL3422355) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12 |r| Show InChI InChI=1S/C27H26FNO8.ClH/c1-14(29)27(31)36-11-10-35-26-23(30)17-13-20(34-4)21-18(32-2)8-9-19(33-3)22(21)25(17)37-24(26)15-6-5-7-16(28)12-15;/h5-9,12-14H,10-11,29H2,1-4H3;1H/t14-;/m0./s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair